8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline

C18H14Cl3FN4 — CID 156552698

IUPAC8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline
SMILESFc1c(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)cc1Cl
InChIInChI=1S/C18H14Cl3FN4/c19-13-3-1-2-12-16(10-23-24-18(12)13)26-6-4-25(5-7-26)11-8-14(20)17(22)15(21)9-11/h1-3,8-10H,4-7H2
InChIKeyJCYOKHNGSQEIAF-UHFFFAOYSA-N
MW411.70 g/mol
LogP5.06
Rot. Bonds2

About 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline

8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline (PubChem CID 156552698) has the molecular formula C18H14Cl3FN4 and a molecular weight of 411.70 g/mol. Its IUPAC name is 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline.

Molecular Properties

Compound Name8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline
PubChem CID156552698
Molecular FormulaC18H14Cl3FN4
Molecular Weight411.70 g/mol
Exact Mass410.03
IUPAC Name8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline
SMILESFc1c(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)cc1Cl
InChIInChI=1S/C18H14Cl3FN4/c19-13-3-1-2-12-16(10-23-24-18(12)13)26-6-4-25(5-7-26)11-8-14(20)17(22)15(21)9-11/h1-3,8-10H,4-7H2
InChIKeyJCYOKHNGSQEIAF-UHFFFAOYSA-N
XLogP5.06
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.70
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline?
The IUPAC name of 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline (CID 156552698) is 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline.
What is the SMILES notation for 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline?
The canonical SMILES for 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline is Fc1c(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)cc1Cl.
What is the InChIKey of 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline?
The InChIKey is JCYOKHNGSQEIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3FN4/c19-13-3-1-2-12-16(10-23-24-18(12)13)26-6-4-25(5-7-26)11-8-14(20)17(22)15(21)9-11/h1-3,8-10H,4-7H2.
What are the key properties of 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline?
8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline has a molecular weight of 411.70 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[4-(3,5-dichloro-4-fluorophenyl)piperazin-1-yl]cinnoline is sourced from PubChem (CID 156552698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).